(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride

C17H22ClNO3 — CID 133108722

IUPAC(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\C1CCNCC1)C2.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;/h7,9-11,18H,3-6,8H2,1-2H3;1H/b13-7-;
InChIKeyKFFKWPMEJZJPSI-QCCGTXRUSA-N
MW323.82 g/mol
LogP2.79
Rot. Bonds3

About (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride

(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride (PubChem CID 133108722) has the molecular formula C17H22ClNO3 and a molecular weight of 323.82 g/mol. Its IUPAC name is (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride.

Molecular Properties

Compound Name(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride
PubChem CID133108722
Molecular FormulaC17H22ClNO3
Molecular Weight323.82 g/mol
Exact Mass323.13
IUPAC Name(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C\C1CCNCC1)C2.Cl
InChIInChI=1S/C17H21NO3.ClH/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;/h7,9-11,18H,3-6,8H2,1-2H3;1H/b13-7-;
InChIKeyKFFKWPMEJZJPSI-QCCGTXRUSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride?
The IUPAC name of (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride (CID 133108722) is (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride.
What is the SMILES notation for (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride?
The canonical SMILES for (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)/C(=C\C1CCNCC1)C2.Cl.
What is the InChIKey of (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride?
The InChIKey is KFFKWPMEJZJPSI-QCCGTXRUSA-N. The full InChI is InChI=1S/C17H21NO3.ClH/c1-20-15-9-12-8-13(7-11-3-5-18-6-4-11)17(19)14(12)10-16(15)21-2;/h7,9-11,18H,3-6,8H2,1-2H3;1H/b13-7-;.
What are the key properties of (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride?
(2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride has a molecular weight of 323.82 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5,6-dimethoxy-2-(piperidin-4-ylmethylidene)-3H-inden-1-one;hydrochloride is sourced from PubChem (CID 133108722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).